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Entry
CA00182                                                            

Classification
Carotenoid Name
3,4-Dihydrospheroidenone
IUPAC name 1-Methoxy-1,2,7',8'-tetrahydro-psi,psi-caroten-2-one
Formula
C41H60O2
Molecular Weight 
584.89 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
  • Constitutional isomer: CA00091, CA00984, CA00167
  • InChI
    InChI=1S/C41H60O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-30H,14,17,22,28,31-32H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
    InChIKey
    DJIIRPBYUKDNJH-ZZFFCQPYSA-N
    Canonical SMILES
    COC(C(=O)CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C
    XLogP
    12.348
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms
    Roseobacter denitrificans (Ref.361) - Alphaproteobacteria: phototrophic purple non-sulfur bacteria
    References
  • Ref.361 : Shinichi Takaichi, Kazuo Furihata, Keiji Harashima, Archives of Microbiology, April 1991, Volume 155, Issue 5, pp 473-476, "Light-induced changes of carotenoid pigments in anaerobic cells of the aerobic photosynthetic bacterium, Roseobacter denitrificans (Erythrobacter species OCh 114): reduction of spheroidenone to 3,4-dihydrospheroidenone" .
  • CAS
    135248-02-1
    Links to other DB
    LipidBank: VCA1073

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